N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

C13H15N5OS — CID 846578

IUPACN-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C13H15N5OS/c14-10-6-11(15)18-13(17-10)20-8-12(19)16-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,16,19)(H4,14,15,17,18)
InChIKeyVVFNLMRYMHBQCR-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.05
Rot. Bonds5

About N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 846578) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID846578
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameN-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C13H15N5OS/c14-10-6-11(15)18-13(17-10)20-8-12(19)16-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,16,19)(H4,14,15,17,18)
InChIKeyVVFNLMRYMHBQCR-UHFFFAOYSA-N
XLogP1.05
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 846578) is N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is Nc1cc(N)nc(SCC(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is VVFNLMRYMHBQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c14-10-6-11(15)18-13(17-10)20-8-12(19)16-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,16,19)(H4,14,15,17,18).
What are the key properties of N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 289.36 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 846578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).